Me-Ile-Ser-Pro-Ala-Leu-Leu-Ala-Ser-Leu-Val-NH2

Details

• Internal ID: 6fad58c1-dfa6-4c2a-a752-6e44cbc949e3
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
• InChI: InChI=1S/C47H85N11O12/c1-14-27(10)37(49-13)46(69)56-34(22-60)47(70)58-17-15-16-35(58)45(68)51-29(12)39(62)52-31(19-24(4)5)42(65)53-30(18-23(2)3)41(64)50-28(11)40(63)55-33(21-59)44(67)54-32(20-25(6)7)43(66)57-36(26(8)9)38(48)61/h23-37,49,59-60H,14-22H2,1-13H3,(H2,48,61)(H,50,64)(H,51,68)(H,52,62)(H,53,65)(H,54,67)(H,55,63)(H,56,69)(H,57,66)/t27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-/m0/s1
• InChI Key: MWUJXBWFBABTFB-ICYBEGSVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₈₅N₁₁O₁₂
• Molecular Weight: 996.20 g/mol
• Exact Mass: 995.63791719 g/mol
• Topological Polar Surface Area (TPSA): 349.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): -2.21
• H-Bond Acceptor: 13
• H-Bond Donor: 12
• Rotatable Bonds: 30

Synonyms

• DTXSID001046673

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6651	66.51%
Caco-2	-	0.8595	85.95%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Lysosomes	0.5699	56.99%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.9070	90.70%
OATP1B3 inhibitior	+	0.9245	92.45%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.8956	89.56%
P-glycoprotein inhibitior	+	0.7407	74.07%
P-glycoprotein substrate	+	0.8333	83.33%
CYP3A4 substrate	+	0.6600	66.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7904	79.04%
CYP3A4 inhibition	-	0.8878	88.78%
CYP2C9 inhibition	-	0.8995	89.95%
CYP2C19 inhibition	-	0.9079	90.79%
CYP2D6 inhibition	-	0.8984	89.84%
CYP1A2 inhibition	-	0.9023	90.23%
CYP2C8 inhibition	-	0.6979	69.79%
CYP inhibitory promiscuity	-	0.9892	98.92%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6299	62.99%
Eye corrosion	-	0.9788	97.88%
Eye irritation	-	0.8979	89.79%
Skin irritation	-	0.7728	77.28%
Skin corrosion	-	0.9059	90.59%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6582	65.82%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.5426	54.26%
skin sensitisation	-	0.8800	88.00%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.6265	62.65%
Acute Oral Toxicity (c)	III	0.6717	67.17%
Estrogen receptor binding	+	0.7895	78.95%
Androgen receptor binding	+	0.5941	59.41%
Thyroid receptor binding	+	0.5231	52.31%
Glucocorticoid receptor binding	+	0.5593	55.93%
Aromatase binding	+	0.6588	65.88%
PPAR gamma	+	0.7789	77.89%
Honey bee toxicity	-	0.8547	85.47%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	-	0.5709	57.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3837	P07711	Cathepsin L	99.88%	96.61%
CHEMBL204	P00734	Thrombin	99.70%	96.01%
CHEMBL2581	P07339	Cathepsin D	99.44%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	99.25%	89.63%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	99.08%	98.33%
CHEMBL4801	P29466	Caspase-1	98.55%	96.85%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.26%	96.09%
CHEMBL237	P41145	Kappa opioid receptor	97.77%	98.10%
CHEMBL2514	O95665	Neurotensin receptor 2	97.64%	100.00%
CHEMBL4123	P30989	Neurotensin receptor 1	97.13%	96.67%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.47%	93.56%
CHEMBL4588	P22894	Matrix metalloproteinase 8	96.19%	94.66%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	96.13%	100.00%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	96.04%	92.38%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	95.95%	98.24%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.22%	97.25%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	94.79%	97.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.19%	97.09%
CHEMBL1873	P00750	Tissue-type plasminogen activator	94.19%	93.33%
CHEMBL259	P32245	Melanocortin receptor 4	93.98%	95.38%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	93.41%	96.03%
CHEMBL340	P08684	Cytochrome P450 3A4	93.39%	91.19%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.09%	96.47%
CHEMBL3176	O43603	Galanin receptor 2	92.96%	98.89%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	92.66%	98.94%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.62%	97.64%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	92.13%	93.10%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.92%	90.71%
CHEMBL4198	P98170	Inhibitor of apoptosis protein 3	91.26%	97.79%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	90.99%	97.47%
CHEMBL333	P08253	Matrix metalloproteinase-2	90.78%	96.31%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	90.18%	83.14%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	89.45%	99.77%
CHEMBL321	P14780	Matrix metalloproteinase 9	89.38%	92.12%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.33%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.21%	92.86%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	88.99%	97.50%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	88.96%	95.36%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	88.78%	95.52%
CHEMBL283	P08254	Matrix metalloproteinase 3	87.92%	97.29%
CHEMBL221	P23219	Cyclooxygenase-1	87.87%	90.17%
CHEMBL274	P51681	C-C chemokine receptor type 5	87.46%	98.77%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	87.36%	99.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.04%	97.14%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.03%	93.03%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.61%	94.33%
CHEMBL3691	Q13822	Autotaxin	86.30%	96.39%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	86.20%	94.36%
CHEMBL2094135	Q96BI3	Gamma-secretase	86.16%	98.05%
CHEMBL3468	P55210	Caspase-7	85.99%	95.68%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	85.87%	97.50%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.83%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.83%	96.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	85.71%	99.18%
CHEMBL220	P22303	Acetylcholinesterase	85.23%	94.45%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	85.13%	97.86%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.91%	91.81%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.75%	95.89%
CHEMBL4073	P09237	Matrix metalloproteinase 7	84.21%	97.56%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	83.90%	88.42%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	83.66%	96.67%
CHEMBL268	P43235	Cathepsin K	83.55%	96.85%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	83.31%	97.23%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.28%	96.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.24%	96.21%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	82.83%	95.27%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	82.70%	92.80%
CHEMBL5028	O14672	ADAM10	82.65%	97.50%
CHEMBL206	P03372	Estrogen receptor alpha	82.42%	97.64%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.04%	93.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.90%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.15%	95.89%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	81.04%	82.05%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	80.52%	90.24%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.00%	95.71%

Plants that contains it

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Cross-Links

• PubChem: 146682303
• LOTUS: LTS0154011
• wikiData: Q104202984